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First Principles Study the Stability and Mechanical Properties of M3B2(M=V, Nb and Ta) Compounds
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First Principles Study the Stability and Mechanical Properties of M3B2(M=V, Nb and Ta) Compounds
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National Natural Science Foundation of China (51171074, 51261013)

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    摘要:

    采用基于密度泛函理論（DFT）的第一性原理對過渡金屬硼化物M3B2（M=V, Nb, Ta）的穩(wěn)定性、化學鍵、彈性常數(shù)、硬度以及徳拜溫度進行計算和預測。這些硼化物的結(jié)構(gòu)已經(jīng)經(jīng)過優(yōu)化，得到的晶格常數(shù)與實驗值相符。通過得到的這些硼化物的結(jié)合能和生成焓，確定了這些硼化物具有穩(wěn)定的結(jié)構(gòu)。通過計算，還得到了M3B2（M=V, Nb, Ta）的彈性常數(shù)、相關模量及泊松比。

    Abstract:

    The first principles calculations based on density functional theory (DFT) were performed to investigate the stability, the chemical bonding, the elastic constants, the hardness and the Debye temperatures of M3B2 (M=V, Nb and Ta). The structures of these borides were optimized, and the lattice parameters are in good agreement with the experimental values. The calculated cohesive energy and the formation enthalpy indicate that they are thermodynamically stable structure. The mechanical properties including elastic constants Cij, bulk modulus, young’s modulus, shear modulus and Poisson’s ratio were calculated. The Debye temperatures of M3B2 (M= V, Nb and Ta) were calculated. The results show that the values of M3B2 range from 299 to 526 K. The hardness of M-B bonds was calculated using a semi empirical hardness theory.

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漆晨進,蔣業(yè)華,周 榮. First Principles Study the Stability and Mechanical Properties of M3B2(M=V, Nb and Ta) Compounds[J].稀有金屬材料與工程,2014,43(12):2898~2902.[Qi Chenjin, Jiang Yehua, Zhou Rong. First Principles Study the Stability and Mechanical Properties of M3B2(M=V, Nb and Ta) Compounds[J]. Rare Metal Materials and Engineering,2014,43(12):2898~2902.]
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  • 收稿日期:2014-05-15
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  • 在線發(fā)布日期: 2015-04-16
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